2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine

C21H24N4OS — CID 111898597

IUPAC2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
SMILESC/N=C(/NCc1ccnc(OCc2ccccc2)c1)NCc1ccc(C)s1
InChIInChI=1S/C21H24N4OS/c1-16-8-9-19(27-16)14-25-21(22-2)24-13-18-10-11-23-20(12-18)26-15-17-6-4-3-5-7-17/h3-12H,13-15H2,1-2H3,(H2,22,24,25)
InChIKeyYEZMZBQPBLCUFE-UHFFFAOYSA-N
MW380.52 g/mol
LogP3.90
Rot. Bonds7

About 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine

2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine (PubChem CID 111898597) has the molecular formula C21H24N4OS and a molecular weight of 380.52 g/mol. Its IUPAC name is 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
PubChem CID111898597
Molecular FormulaC21H24N4OS
Molecular Weight380.52 g/mol
Exact Mass380.17
IUPAC Name2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
SMILESC/N=C(/NCc1ccnc(OCc2ccccc2)c1)NCc1ccc(C)s1
InChIInChI=1S/C21H24N4OS/c1-16-8-9-19(27-16)14-25-21(22-2)24-13-18-10-11-23-20(12-18)26-15-17-6-4-3-5-7-17/h3-12H,13-15H2,1-2H3,(H2,22,24,25)
InChIKeyYEZMZBQPBLCUFE-UHFFFAOYSA-N
XLogP3.90
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.52
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-[(2-phenylmethoxy-4-pyridinyl)methyl]-3-(thiophen-3-ylmethyl)guanidine
CID 111940011
1-butyl-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111150670
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111233262
2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111129253
2-methyl-1-(2-phenoxyethyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111004601
1-[(3,4-dimethoxyphenyl)methyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111202786
2-methyl-1-[[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111590845
2-methyl-1-pentyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111129252
1-benzyl-3-[(2-ethoxy-4-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 110952173
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111933302
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine
CID 111410493
2-methyl-1-(4-methylsulfanylbutyl)-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine;hydroiodide
CID 111627151

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine (CID 111898597) is 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine is C/N=C(/NCc1ccnc(OCc2ccccc2)c1)NCc1ccc(C)s1.
What is the InChIKey of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine?
The InChIKey is YEZMZBQPBLCUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4OS/c1-16-8-9-19(27-16)14-25-21(22-2)24-13-18-10-11-23-20(12-18)26-15-17-6-4-3-5-7-17/h3-12H,13-15H2,1-2H3,(H2,22,24,25).
What are the key properties of 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine?
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine has a molecular weight of 380.52 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[(2-phenylmethoxy-4-pyridinyl)methyl]guanidine is sourced from PubChem (CID 111898597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).